PubChemLite - Aucubin (C15H22O9)

Structural Information

Molecular Formula

SMILES

C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15-/m0/s1

InChIKey

RJWJHRPNHPHBRN-FKVJWERZSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.13365	175.0
[M+Na]+	369.11559	179.7
[M-H]-	345.11909	176.0
[M+NH4]+	364.16019	184.5
[M+K]+	385.08953	179.0
[M+H-H2O]+	329.12363	169.9
[M+HCOO]-	391.12457	182.6
[M+CH3COO]-	405.14022	201.3
[M+Na-2H]-	367.10104	173.9
[M]+	346.12582	173.6
[M]-	346.12692	173.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.13365

175.0

[M+Na]+

369.11559

179.7

[M-H]-

345.11909

176.0

[M+NH4]+

364.16019

184.5

[M+K]+

385.08953

179.0

[M+H-H2O]+

329.12363

169.9

[M+HCOO]-

391.12457

182.6

[M+CH3COO]-

405.14022

201.3

[M+Na-2H]-

367.10104

173.9

[M]+

346.12582

173.6

[M]-

346.12692

173.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Aucubin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe